Information card for entry 4112605

Structure parameters

• Formula: C34 H44 B2 N16 O2 Re2
• Calculated formula: C34 H44 B2 N16 O2 Re2
• SMILES: [BH]12n3[n](ccc3)[Re]34([n]5cccn15)([n]1cccn21)(C#[O])[cH]1n(c[n]([cH]31)[Re]123([n]5cccn5[BH](n5ccc[n]15)n1ccc[n]21)(C#[O])[cH]1n(c[n]4[cH]31)CCCC)CCCC
• Title of publication: Transition Metal-Stabilized Arenium Cations: Protonation of Arenes Dihapto-Coordinated to π-Basic Metal Fragments
• Authors of publication: Joseph M. Keane; Mahendra D. Chordia; Christopher J. Mocella; Michal Sabat; Carl O. Trindle; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6806 - 6815
• a: 35.3637 ± 0.0012 Å
• b: 35.3637 ± 0.0012 Å
• c: 9.8575 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10676.1 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No